REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2z69_1_C DATA FIRST_RESID 7 DATA SEQUENCE HQQLLQSHHL FEPLSPVQLQ ELLASSDLVN LDKGAYVFRQ GEPAHAFYYL DATA SEQUENCE ISGCVKIYRL XXXXQEKILE VTNERNTFAE AMMFMDTPNY VATAQAVVPS DATA SEQUENCE QLFRFSNKAY LRQLQDNTPL ALALLAKLST RLHQRXXEIE TLSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.199 175.328 -0.215 0.000 0.993 7 H CA 0.000 55.999 56.048 -0.081 0.000 1.023 7 H CB 0.000 29.797 29.762 0.059 0.000 1.292 8 Q N 1.071 120.850 119.800 -0.034 0.000 2.247 8 Q HA 0.563 4.910 4.340 0.012 0.000 0.211 8 Q C 1.382 177.348 176.000 -0.057 0.000 0.861 8 Q CA 1.101 56.864 55.803 -0.067 0.000 0.949 8 Q CB 0.387 29.105 28.738 -0.034 0.000 1.115 8 Q HN 0.603 nan 8.270 nan 0.000 0.507 9 Q N -1.289 118.479 119.800 -0.053 0.000 2.010 9 Q HA 0.416 4.763 4.340 0.012 0.000 0.215 9 Q C 1.806 177.803 176.000 -0.006 0.000 0.697 9 Q CA 0.691 56.481 55.803 -0.021 0.000 0.855 9 Q CB -0.389 28.343 28.738 -0.011 0.000 1.235 9 Q HN 0.606 nan 8.270 nan 0.000 0.442 10 L N 0.727 121.934 121.223 -0.027 0.000 2.046 10 L HA 0.085 4.432 4.340 0.012 0.000 0.208 10 L C 2.231 179.097 176.870 -0.006 0.000 1.077 10 L CA 2.032 56.880 54.840 0.013 0.000 0.747 10 L CB -0.145 41.921 42.059 0.010 0.000 0.896 10 L HN 0.487 nan 8.230 nan 0.000 0.432 11 L N -1.194 119.934 121.223 -0.158 0.000 2.217 11 L HA -0.121 4.226 4.340 0.012 0.000 0.211 11 L C 2.400 179.256 176.870 -0.023 0.000 1.107 11 L CA 0.903 55.532 54.840 -0.350 0.000 0.783 11 L CB -0.449 41.142 42.059 -0.781 0.000 0.919 11 L HN 0.414 nan 8.230 nan 0.000 0.442 12 Q N -0.111 119.692 119.800 0.006 0.000 2.451 12 Q HA -0.061 4.287 4.340 0.012 0.000 0.206 12 Q C 2.254 178.339 176.000 0.142 0.000 0.947 12 Q CA 0.902 56.765 55.803 0.101 0.000 0.937 12 Q CB 0.198 28.960 28.738 0.041 0.000 1.025 12 Q HN 0.592 nan 8.270 nan 0.000 0.511 13 S N -0.432 115.358 115.700 0.151 0.000 2.436 13 S HA -0.085 4.392 4.470 0.012 0.000 0.228 13 S C 0.817 175.549 174.600 0.219 0.000 1.014 13 S CA 0.210 58.507 58.200 0.161 0.000 0.950 13 S CB -0.236 63.053 63.200 0.147 0.000 0.784 13 S HN 0.379 nan 8.310 nan 0.000 0.504 14 H N 1.438 120.631 119.070 0.205 0.000 2.764 14 H HA 0.113 4.676 4.556 0.012 0.000 0.341 14 H C 1.374 176.739 175.328 0.063 0.000 1.072 14 H CA 0.408 56.576 56.048 0.200 0.000 1.444 14 H CB 0.591 30.560 29.762 0.346 0.000 1.458 14 H HN 0.641 nan 8.280 nan 0.000 0.572 15 H N 2.878 121.773 119.070 -0.293 0.000 2.492 15 H HA -0.122 4.441 4.556 0.012 0.000 0.296 15 H C 1.544 176.826 175.328 -0.075 0.000 1.095 15 H CA 1.601 57.548 56.048 -0.168 0.000 1.281 15 H CB -0.076 29.549 29.762 -0.229 0.000 1.374 15 H HN 0.491 nan 8.280 nan 0.000 0.545 16 L N -1.143 119.909 121.223 -0.286 0.000 2.446 16 L HA 0.107 4.455 4.340 0.012 0.000 0.219 16 L C 1.031 177.654 176.870 -0.411 0.000 1.116 16 L CA 0.367 54.980 54.840 -0.379 0.000 0.844 16 L CB 0.060 41.706 42.059 -0.687 0.000 0.970 16 L HN 0.276 nan 8.230 nan 0.000 0.457 17 F N -1.355 118.679 119.950 0.140 0.000 2.680 17 F HA 0.069 4.604 4.527 0.013 0.000 0.290 17 F C 2.267 178.094 175.800 0.045 0.000 1.114 17 F CA 0.005 58.044 58.000 0.065 0.000 1.333 17 F CB -0.060 38.918 39.000 -0.037 0.000 1.091 17 F HN -0.114 nan 8.300 nan 0.000 0.606 18 E N 2.649 122.974 120.200 0.210 0.000 2.132 18 E HA -0.243 4.115 4.350 0.012 0.000 0.218 18 E C -0.842 175.810 176.600 0.086 0.000 1.058 18 E CA 2.468 58.947 56.400 0.131 0.000 0.882 18 E CB -1.665 28.099 29.700 0.106 0.000 0.774 18 E HN 0.179 nan 8.360 nan 0.000 0.467 19 P HA 0.015 nan 4.420 nan 0.000 0.230 19 P C -0.258 177.059 177.300 0.028 0.000 1.158 19 P CA 0.521 63.642 63.100 0.036 0.000 0.769 19 P CB -0.091 31.620 31.700 0.018 0.000 0.807 20 L N 0.491 121.743 121.223 0.047 0.000 2.513 20 L HA 0.048 4.396 4.340 0.012 0.000 0.272 20 L C 1.125 178.009 176.870 0.024 0.000 1.187 20 L CA -0.360 54.498 54.840 0.031 0.000 0.895 20 L CB -0.155 41.941 42.059 0.062 0.000 1.147 20 L HN 0.045 nan 8.230 nan 0.000 0.483 21 S N 3.238 118.942 115.700 0.007 0.000 2.573 21 S HA 0.122 4.600 4.470 0.012 0.000 0.277 21 S C -1.710 172.893 174.600 0.005 0.000 1.346 21 S CA -1.050 57.153 58.200 0.005 0.000 1.034 21 S CB 0.763 63.961 63.200 -0.003 0.000 0.879 21 S HN 0.444 nan 8.310 nan 0.000 0.528 22 P HA -0.077 nan 4.420 nan 0.000 0.218 22 P C 1.536 178.833 177.300 -0.005 0.000 1.148 22 P CA 0.594 63.693 63.100 -0.001 0.000 0.822 22 P CB -0.163 31.536 31.700 -0.002 0.000 0.784 23 V N -0.114 119.797 119.914 -0.005 0.000 2.255 23 V HA -0.312 3.815 4.120 0.012 0.000 0.247 23 V C 2.514 178.603 176.094 -0.008 0.000 1.051 23 V CA 1.988 64.284 62.300 -0.007 0.000 1.018 23 V CB -1.416 30.402 31.823 -0.007 0.000 0.641 23 V HN 0.155 nan 8.190 nan 0.000 0.445 24 Q N -0.834 118.962 119.800 -0.008 0.000 2.135 24 Q HA -0.240 4.108 4.340 0.012 0.000 0.204 24 Q C 2.232 178.233 176.000 0.001 0.000 0.981 24 Q CA 1.770 57.567 55.803 -0.010 0.000 0.856 24 Q CB -0.346 28.380 28.738 -0.020 0.000 0.902 24 Q HN 0.497 nan 8.270 nan 0.000 0.425 25 L N 0.541 121.766 121.223 0.003 0.000 2.056 25 L HA -0.193 4.155 4.340 0.012 0.000 0.207 25 L C 2.079 178.936 176.870 -0.022 0.000 1.078 25 L CA 1.754 56.592 54.840 -0.005 0.000 0.749 25 L CB -0.377 41.672 42.059 -0.017 0.000 0.901 25 L HN 0.135 nan 8.230 nan 0.000 0.433 26 Q N -0.307 119.482 119.800 -0.019 0.000 2.079 26 Q HA -0.170 4.177 4.340 0.012 0.000 0.200 26 Q C 2.195 178.187 176.000 -0.012 0.000 0.974 26 Q CA 1.231 57.021 55.803 -0.021 0.000 0.840 26 Q CB -0.366 28.362 28.738 -0.017 0.000 0.898 26 Q HN 0.514 nan 8.270 nan 0.000 0.430 27 E N 0.502 120.700 120.200 -0.004 0.000 2.070 27 E HA -0.182 4.175 4.350 0.012 0.000 0.197 27 E C 2.062 178.674 176.600 0.020 0.000 1.004 27 E CA 0.791 57.194 56.400 0.004 0.000 0.805 27 E CB -0.259 29.442 29.700 0.001 0.000 0.744 27 E HN 0.195 nan 8.360 nan 0.000 0.451 28 L N 0.613 121.857 121.223 0.036 0.000 2.027 28 L HA -0.115 4.233 4.340 0.012 0.000 0.206 28 L C 2.348 179.268 176.870 0.084 0.000 1.074 28 L CA 1.357 56.250 54.840 0.087 0.000 0.745 28 L CB -0.522 41.610 42.059 0.121 0.000 0.898 28 L HN 0.076 nan 8.230 nan 0.000 0.433 29 L N -0.540 120.695 121.223 0.019 0.000 2.275 29 L HA -0.125 4.222 4.340 0.012 0.000 0.215 29 L C 2.558 179.405 176.870 -0.038 0.000 1.119 29 L CA 0.892 55.711 54.840 -0.035 0.000 0.790 29 L CB -0.719 41.275 42.059 -0.109 0.000 0.919 29 L HN 0.376 nan 8.230 nan 0.000 0.443 30 A N -0.394 122.417 122.820 -0.015 0.000 2.024 30 A HA -0.181 4.147 4.320 0.012 0.000 0.220 30 A C 2.281 179.857 177.584 -0.014 0.000 1.164 30 A CA 1.964 53.992 52.037 -0.015 0.000 0.643 30 A CB -0.393 18.602 19.000 -0.007 0.000 0.806 30 A HN 0.509 nan 8.150 nan 0.000 0.451 31 S N -1.270 114.429 115.700 -0.002 0.000 2.539 31 S HA 0.280 4.757 4.470 0.012 0.000 0.221 31 S C 0.601 175.179 174.600 -0.037 0.000 0.987 31 S CA 0.020 58.216 58.200 -0.007 0.000 0.929 31 S CB 0.089 63.300 63.200 0.018 0.000 0.832 31 S HN 0.268 nan 8.310 nan 0.000 0.492 32 S N 2.267 117.926 115.700 -0.068 0.000 2.645 32 S HA 0.552 5.030 4.470 0.012 0.000 0.266 32 S C -0.720 173.780 174.600 -0.167 0.000 1.258 32 S CA -0.590 57.487 58.200 -0.205 0.000 0.990 32 S CB 0.640 63.639 63.200 -0.336 0.000 0.967 32 S HN 0.519 nan 8.310 nan 0.000 0.556 33 D N 0.204 120.488 120.400 -0.193 0.000 2.756 33 D HA 0.329 4.977 4.640 0.012 0.000 0.226 33 D C -1.283 175.012 176.300 -0.007 0.000 1.186 33 D CA -0.703 53.253 54.000 -0.074 0.000 0.845 33 D CB 0.911 41.671 40.800 -0.066 0.000 1.610 33 D HN 0.189 nan 8.370 nan 0.000 0.465 34 L N 2.243 123.455 121.223 -0.017 0.000 2.278 34 L HA 0.513 4.861 4.340 0.012 0.000 0.287 34 L C -1.344 175.447 176.870 -0.131 0.000 1.072 34 L CA -0.343 54.395 54.840 -0.171 0.000 0.819 34 L CB 0.676 42.619 42.059 -0.193 0.000 1.176 34 L HN 0.307 nan 8.230 nan 0.000 0.435 35 V N 4.861 124.692 119.914 -0.138 0.000 2.555 35 V HA 0.467 4.594 4.120 0.012 0.000 0.302 35 V C -0.114 175.928 176.094 -0.086 0.000 1.038 35 V CA -1.071 61.187 62.300 -0.070 0.000 0.887 35 V CB 2.022 33.845 31.823 -0.000 0.000 0.991 35 V HN 0.680 nan 8.190 nan 0.000 0.434 36 N N 3.708 122.369 118.700 -0.066 0.000 2.421 36 N HA 0.651 5.398 4.740 0.012 0.000 0.285 36 N C -1.070 174.409 175.510 -0.051 0.000 1.027 36 N CA -0.316 52.697 53.050 -0.062 0.000 0.918 36 N CB 1.970 40.424 38.487 -0.055 0.000 1.152 36 N HN 0.580 nan 8.380 nan 0.000 0.485 37 L N 1.674 122.862 121.223 -0.058 0.000 2.362 37 L HA 0.405 4.753 4.340 0.012 0.000 0.275 37 L C -0.387 176.441 176.870 -0.071 0.000 0.998 37 L CA -0.971 53.829 54.840 -0.066 0.000 0.820 37 L CB 1.804 43.815 42.059 -0.080 0.000 1.270 37 L HN 0.338 nan 8.230 nan 0.000 0.415 38 D N 2.041 122.397 120.400 -0.073 0.000 2.339 38 D HA 0.091 4.739 4.640 0.012 0.000 0.245 38 D C 0.096 176.336 176.300 -0.100 0.000 1.115 38 D CA -0.282 53.672 54.000 -0.075 0.000 0.917 38 D CB 0.777 41.537 40.800 -0.066 0.000 1.192 38 D HN 0.277 nan 8.370 nan 0.000 0.428 39 K N 0.777 121.121 120.400 -0.094 0.000 2.491 39 K HA 0.143 4.470 4.320 0.012 0.000 0.279 39 K C 0.888 177.405 176.600 -0.139 0.000 1.026 39 K CA 0.721 56.943 56.287 -0.109 0.000 1.070 39 K CB -0.153 32.295 32.500 -0.086 0.000 0.887 39 K HN 0.661 nan 8.250 nan 0.000 0.481 40 G N 1.976 110.664 108.800 -0.187 0.000 2.213 40 G HA2 -0.285 3.683 3.960 0.012 0.000 0.236 40 G HA3 -0.285 3.683 3.960 0.012 0.000 0.236 40 G C 0.179 174.829 174.900 -0.418 0.000 0.991 40 G CA 0.037 44.978 45.100 -0.264 0.000 0.629 40 G HN 0.990 nan 8.290 nan 0.000 0.517 41 A N -0.224 122.408 122.820 -0.313 0.000 2.425 41 A HA 0.635 4.962 4.320 0.012 0.000 0.242 41 A C -0.093 177.262 177.584 -0.382 0.000 1.077 41 A CA 0.006 51.861 52.037 -0.303 0.000 0.781 41 A CB 0.214 19.125 19.000 -0.149 0.000 1.020 41 A HN 0.681 nan 8.150 nan 0.000 0.494 42 Y N 1.403 121.653 120.300 -0.083 0.000 2.313 42 Y HA 0.316 4.873 4.550 0.012 0.000 0.332 42 Y C 1.350 177.154 175.900 -0.160 0.000 1.071 42 Y CA -0.491 57.532 58.100 -0.128 0.000 1.169 42 Y CB 1.432 39.838 38.460 -0.089 0.000 1.192 42 Y HN 0.363 nan 8.280 nan 0.000 0.487 43 V N 3.090 122.929 119.914 -0.124 0.000 2.283 43 V HA -0.090 4.038 4.120 0.012 0.000 0.239 43 V C 0.010 176.028 176.094 -0.125 0.000 1.035 43 V CA 1.128 63.270 62.300 -0.264 0.000 1.018 43 V CB -0.393 31.111 31.823 -0.533 0.000 0.658 43 V HN 0.691 nan 8.190 nan 0.000 0.459 44 F N -1.622 118.225 119.950 -0.172 0.000 2.685 44 F HA 0.860 5.393 4.527 0.010 0.000 0.315 44 F C -0.642 175.019 175.800 -0.230 0.000 1.126 44 F CA -1.700 56.158 58.000 -0.237 0.000 0.950 44 F CB 1.488 40.113 39.000 -0.625 0.000 1.360 44 F HN -0.304 nan 8.300 nan 0.000 0.469 45 R N 0.756 121.346 120.500 0.149 0.000 2.740 45 R HA 0.322 4.669 4.340 0.012 0.000 0.282 45 R C -1.067 175.311 176.300 0.130 0.000 0.969 45 R CA -0.969 55.131 56.100 0.001 0.000 0.918 45 R CB 1.940 32.179 30.300 -0.102 0.000 1.175 45 R HN 0.791 nan 8.270 nan 0.000 0.464 46 Q N 0.776 120.602 119.800 0.042 0.000 2.330 46 Q HA 0.201 4.549 4.340 0.012 0.000 0.279 46 Q C 0.501 176.541 176.000 0.067 0.000 1.024 46 Q CA 1.598 57.451 55.803 0.083 0.000 0.900 46 Q CB 0.575 29.323 28.738 0.017 0.000 1.221 46 Q HN 0.833 nan 8.270 nan 0.000 0.396 47 G N 3.024 111.873 108.800 0.081 0.000 2.358 47 G HA2 -0.324 3.643 3.960 0.012 0.000 0.224 47 G HA3 -0.324 3.643 3.960 0.012 0.000 0.224 47 G C 0.085 175.023 174.900 0.064 0.000 1.073 47 G CA 0.230 45.359 45.100 0.049 0.000 0.635 47 G HN 0.710 nan 8.290 nan 0.000 0.509 48 E N 2.761 123.039 120.200 0.131 0.000 2.452 48 E HA 0.326 4.684 4.350 0.012 0.000 0.261 48 E C -2.129 174.531 176.600 0.100 0.000 0.987 48 E CA -1.286 55.214 56.400 0.167 0.000 0.926 48 E CB 0.558 30.421 29.700 0.271 0.000 0.934 48 E HN 0.207 nan 8.360 nan 0.000 0.452 49 P HA -0.016 nan 4.420 nan 0.000 0.264 49 P C -1.462 175.611 177.300 -0.378 0.000 1.193 49 P CA 0.257 63.266 63.100 -0.151 0.000 0.763 49 P CB 0.878 32.587 31.700 0.015 0.000 0.810 50 A N 3.679 125.998 122.820 -0.835 0.000 2.444 50 A HA 0.299 4.626 4.320 0.012 0.000 0.332 50 A C 0.167 177.231 177.584 -0.867 0.000 1.430 50 A CA -0.100 51.161 52.037 -1.294 0.000 0.975 50 A CB -0.439 17.683 19.000 -1.464 0.000 1.147 50 A HN 0.598 nan 8.150 nan 0.000 0.524 51 H N 0.925 119.885 119.070 -0.184 0.000 3.058 51 H HA 0.453 5.018 4.556 0.014 0.000 0.266 51 H C 0.342 175.678 175.328 0.013 0.000 1.135 51 H CA 0.884 56.897 56.048 -0.058 0.000 1.174 51 H CB 1.050 30.802 29.762 -0.017 0.000 1.581 51 H HN 0.740 nan 8.280 nan 0.000 0.553 52 A N 0.916 123.830 122.820 0.155 0.000 2.539 52 A HA 0.569 4.896 4.320 0.012 0.000 0.296 52 A C -1.082 176.564 177.584 0.103 0.000 1.073 52 A CA -0.694 51.368 52.037 0.041 0.000 0.700 52 A CB 1.497 20.421 19.000 -0.126 0.000 1.296 52 A HN 0.122 nan 8.150 nan 0.000 0.405 53 F N -0.748 119.077 119.950 -0.208 0.000 2.661 53 F HA 0.957 5.492 4.527 0.013 0.000 0.347 53 F C -1.338 174.192 175.800 -0.449 0.000 1.086 53 F CA -1.698 56.200 58.000 -0.170 0.000 1.016 53 F CB 0.878 39.854 39.000 -0.040 0.000 1.368 53 F HN 0.472 nan 8.300 nan 0.000 0.505 54 Y N -0.410 119.818 120.300 -0.121 0.000 2.534 54 Y HA 0.435 4.992 4.550 0.012 0.000 0.345 54 Y C -1.669 174.217 175.900 -0.024 0.000 1.031 54 Y CA -1.120 56.796 58.100 -0.306 0.000 1.022 54 Y CB 2.006 39.917 38.460 -0.915 0.000 1.292 54 Y HN 0.724 nan 8.280 nan 0.000 0.459 55 Y N 3.572 124.022 120.300 0.250 0.000 2.328 55 Y HA 0.587 5.144 4.550 0.013 0.000 0.336 55 Y C -1.391 174.686 175.900 0.295 0.000 0.960 55 Y CA -1.204 57.104 58.100 0.346 0.000 1.134 55 Y CB 1.055 39.834 38.460 0.532 0.000 1.166 55 Y HN 0.625 nan 8.280 nan 0.000 0.464 56 L N 8.012 129.153 121.223 -0.137 0.000 2.278 56 L HA 0.350 4.697 4.340 0.012 0.000 0.287 56 L C -0.144 176.590 176.870 -0.227 0.000 1.072 56 L CA 0.564 55.383 54.840 -0.036 0.000 0.819 56 L CB 0.313 42.426 42.059 0.091 0.000 1.176 56 L HN 0.871 nan 8.230 nan 0.000 0.435 57 I N 2.360 122.941 120.570 0.017 0.000 2.494 57 I HA 0.074 4.252 4.170 0.012 0.000 0.250 57 I C 0.504 176.658 176.117 0.062 0.000 1.112 57 I CA 0.749 62.131 61.300 0.136 0.000 1.438 57 I CB -0.118 37.949 38.000 0.111 0.000 1.111 57 I HN 0.770 nan 8.210 nan 0.000 0.431 58 S N -0.390 115.319 115.700 0.015 0.000 2.543 58 S HA 0.747 5.224 4.470 0.012 0.000 0.274 58 S C -0.443 174.146 174.600 -0.017 0.000 1.149 58 S CA -0.133 58.069 58.200 0.005 0.000 0.866 58 S CB 1.588 64.793 63.200 0.010 0.000 1.111 58 S HN 0.649 nan 8.310 nan 0.000 0.457 59 G N 0.059 108.846 108.800 -0.023 0.000 2.337 59 G HA2 0.299 4.267 3.960 0.012 0.000 0.197 59 G HA3 0.299 4.267 3.960 0.012 0.000 0.197 59 G C -0.623 174.246 174.900 -0.052 0.000 1.238 59 G CA -0.080 44.995 45.100 -0.042 0.000 1.119 59 G HN 2.242 nan 8.290 nan 0.000 0.514 60 C N -0.554 118.698 119.300 -0.080 0.000 2.931 60 C HA 0.692 5.159 4.460 0.012 0.000 0.370 60 C C -0.760 174.136 174.990 -0.157 0.000 1.071 60 C CA 0.066 59.023 59.018 -0.102 0.000 1.266 60 C CB 0.682 28.374 27.740 -0.079 0.000 1.691 60 C HN 1.319 nan 8.230 nan 0.000 0.511 61 V N 6.412 126.187 119.914 -0.232 0.000 2.540 61 V HA 0.586 4.714 4.120 0.012 0.000 0.302 61 V C -0.271 175.644 176.094 -0.298 0.000 1.035 61 V CA -0.480 61.612 62.300 -0.347 0.000 0.873 61 V CB 1.995 33.415 31.823 -0.672 0.000 0.992 61 V HN 0.903 nan 8.190 nan 0.000 0.428 62 K N 4.650 124.926 120.400 -0.206 0.000 2.156 62 K HA 0.831 5.158 4.320 0.012 0.000 0.254 62 K C -1.303 175.259 176.600 -0.065 0.000 0.950 62 K CA -0.646 55.585 56.287 -0.095 0.000 0.849 62 K CB 2.182 34.676 32.500 -0.009 0.000 1.100 62 K HN 0.530 nan 8.250 nan 0.000 0.434 63 I N 3.640 124.202 120.570 -0.013 0.000 2.410 63 I HA 0.298 4.475 4.170 0.012 0.000 0.286 63 I C -1.380 174.806 176.117 0.114 0.000 1.009 63 I CA -1.093 60.192 61.300 -0.025 0.000 1.111 63 I CB 1.136 39.132 38.000 -0.007 0.000 1.262 63 I HN 0.694 nan 8.210 nan 0.000 0.443 64 Y N 4.620 124.920 120.300 -0.000 0.000 2.391 64 Y HA 0.680 5.235 4.550 0.010 0.000 0.341 64 Y C -0.358 175.570 175.900 0.047 0.000 0.965 64 Y CA -1.173 56.939 58.100 0.020 0.000 1.067 64 Y CB 0.820 39.284 38.460 0.006 0.000 1.199 64 Y HN 0.428 nan 8.280 nan 0.000 0.450 65 R N 2.446 123.023 120.500 0.130 0.000 2.580 65 R HA 0.684 5.032 4.340 0.012 0.000 0.267 65 R C 0.669 177.039 176.300 0.116 0.000 1.125 65 R CA 0.243 56.395 56.100 0.087 0.000 1.188 65 R CB 0.363 30.715 30.300 0.086 0.000 1.155 65 R HN 1.183 nan 8.270 nan 0.000 0.586 72 E N 0.861 121.101 120.200 0.067 0.000 2.367 72 E HA 0.529 4.886 4.350 0.012 0.000 0.292 72 E C -1.225 175.429 176.600 0.090 0.000 0.900 72 E CA -0.856 55.616 56.400 0.120 0.000 0.807 72 E CB 1.619 31.399 29.700 0.133 0.000 1.337 72 E HN 0.331 nan 8.360 nan 0.000 0.394 73 K N 4.036 124.505 120.400 0.114 0.000 2.211 73 K HA 0.396 4.723 4.320 0.012 0.000 0.275 73 K C -0.125 176.552 176.600 0.129 0.000 1.024 73 K CA -0.720 55.621 56.287 0.090 0.000 0.887 73 K CB 1.292 33.836 32.500 0.072 0.000 1.084 73 K HN 0.596 nan 8.250 nan 0.000 0.463 74 I N 5.261 125.886 120.570 0.092 0.000 2.452 74 I HA -0.052 4.126 4.170 0.012 0.000 0.287 74 I C 1.551 177.719 176.117 0.086 0.000 1.079 74 I CA -0.018 61.346 61.300 0.106 0.000 1.387 74 I CB 0.497 38.526 38.000 0.049 0.000 1.404 74 I HN 0.538 nan 8.210 nan 0.000 0.522 75 L N 5.057 126.340 121.223 0.100 0.000 2.127 75 L HA 0.120 4.467 4.340 0.012 0.000 0.203 75 L C 0.791 177.701 176.870 0.067 0.000 1.080 75 L CA 0.873 55.763 54.840 0.084 0.000 0.768 75 L CB 0.068 42.187 42.059 0.099 0.000 0.924 75 L HN 0.722 nan 8.230 nan 0.000 0.444 76 E N -1.055 119.179 120.200 0.056 0.000 2.388 76 E HA 0.306 4.664 4.350 0.012 0.000 0.282 76 E C -1.733 174.868 176.600 0.001 0.000 1.026 76 E CA -0.588 55.835 56.400 0.038 0.000 0.820 76 E CB 2.082 31.819 29.700 0.062 0.000 1.226 76 E HN -0.244 nan 8.360 nan 0.000 0.432 77 V N 3.097 123.004 119.914 -0.011 0.000 2.334 77 V HA 0.333 4.460 4.120 0.012 0.000 0.281 77 V C -0.202 175.861 176.094 -0.051 0.000 1.016 77 V CA -0.575 61.696 62.300 -0.047 0.000 0.832 77 V CB 1.401 33.202 31.823 -0.038 0.000 0.999 77 V HN 0.784 nan 8.190 nan 0.000 0.439 78 T N 4.942 119.428 114.554 -0.113 0.000 2.834 78 T HA 0.183 4.540 4.350 0.012 0.000 0.298 78 T C 0.336 175.007 174.700 -0.048 0.000 0.966 78 T CA -0.204 61.847 62.100 -0.080 0.000 1.141 78 T CB 0.019 68.767 68.868 -0.201 0.000 0.905 78 T HN 0.546 nan 8.240 nan 0.000 0.535 79 N N 3.074 121.779 118.700 0.008 0.000 2.530 79 N HA 0.111 4.858 4.740 0.012 0.000 0.277 79 N C 0.412 175.931 175.510 0.014 0.000 1.168 79 N CA -0.481 52.577 53.050 0.014 0.000 0.979 79 N CB 0.840 39.350 38.487 0.038 0.000 1.141 79 N HN 0.669 nan 8.380 nan 0.000 0.459 80 E N 1.061 121.263 120.200 0.004 0.000 2.418 80 E HA 0.094 4.451 4.350 0.012 0.000 0.261 80 E C -0.124 176.472 176.600 -0.007 0.000 1.070 80 E CA -0.331 56.063 56.400 -0.010 0.000 0.931 80 E CB 0.500 30.203 29.700 0.005 0.000 0.954 80 E HN 0.356 nan 8.360 nan 0.000 0.439 81 R N 0.205 120.644 120.500 -0.101 0.000 3.776 81 R HA -0.146 4.202 4.340 0.012 0.000 0.312 81 R C -0.888 175.354 176.300 -0.096 0.000 1.181 81 R CA 0.571 56.608 56.100 -0.104 0.000 0.836 81 R CB -2.539 27.877 30.300 0.192 0.000 1.324 81 R HN 0.717 nan 8.270 nan 0.000 0.501 82 N N 0.546 119.135 118.700 -0.186 0.000 2.265 82 N HA 0.313 5.060 4.740 0.012 0.000 0.300 82 N C 0.045 175.579 175.510 0.041 0.000 1.148 82 N CA -0.271 52.833 53.050 0.089 0.000 0.772 82 N CB 2.104 40.710 38.487 0.199 0.000 1.434 82 N HN 0.104 nan 8.380 nan 0.000 0.481 83 T N -1.036 113.660 114.554 0.237 0.000 2.918 83 T HA 0.699 5.056 4.350 0.012 0.000 0.283 83 T C -0.255 174.722 174.700 0.461 0.000 1.001 83 T CA -0.479 61.807 62.100 0.310 0.000 1.041 83 T CB 0.391 69.431 68.868 0.286 0.000 1.028 83 T HN 0.423 nan 8.240 nan 0.000 0.511 84 F N -1.790 118.384 119.950 0.373 0.000 2.613 84 F HA 0.754 5.288 4.527 0.012 0.000 0.310 84 F C 0.505 176.593 175.800 0.480 0.000 1.085 84 F CA -1.019 57.194 58.000 0.355 0.000 0.945 84 F CB 1.105 40.265 39.000 0.267 0.000 1.298 84 F HN 1.013 nan 8.300 nan 0.000 0.455 85 A N 0.388 123.533 122.820 0.541 0.000 3.201 85 A HA -0.301 4.027 4.320 0.012 0.000 0.260 85 A C 1.106 178.840 177.584 0.250 0.000 1.222 85 A CA 1.419 53.721 52.037 0.441 0.000 1.124 85 A CB -2.828 16.501 19.000 0.549 0.000 1.155 85 A HN 0.936 nan 8.150 nan 0.000 0.924 86 E N 0.231 120.507 120.200 0.128 0.000 2.267 86 E HA 0.145 4.503 4.350 0.012 0.000 0.197 86 E C 1.984 178.582 176.600 -0.004 0.000 0.998 86 E CA 1.440 57.720 56.400 -0.201 0.000 0.830 86 E CB -0.459 29.006 29.700 -0.392 0.000 0.751 86 E HN 1.225 nan 8.360 nan 0.000 0.491 87 A N 0.995 123.878 122.820 0.105 0.000 2.066 87 A HA -0.084 4.244 4.320 0.012 0.000 0.218 87 A C 1.918 179.573 177.584 0.119 0.000 1.157 87 A CA 0.924 53.056 52.037 0.157 0.000 0.670 87 A CB -0.304 18.771 19.000 0.126 0.000 0.804 87 A HN 0.113 nan 8.150 nan 0.000 0.453 88 M N -1.040 118.588 119.600 0.047 0.000 2.346 88 M HA -0.096 4.391 4.480 0.012 0.000 0.263 88 M C 2.029 178.246 176.300 -0.138 0.000 1.064 88 M CA 1.272 56.541 55.300 -0.051 0.000 1.083 88 M CB -1.167 31.362 32.600 -0.119 0.000 1.399 88 M HN 0.473 nan 8.290 nan 0.000 0.435 89 M N -1.409 118.071 119.600 -0.201 0.000 2.296 89 M HA -0.145 4.342 4.480 0.012 0.000 0.265 89 M C 0.661 176.552 176.300 -0.680 0.000 1.064 89 M CA 1.471 56.466 55.300 -0.508 0.000 1.109 89 M CB -0.040 32.076 32.600 -0.807 0.000 1.396 89 M HN 0.092 nan 8.290 nan 0.000 0.430 90 F N -0.776 119.138 119.950 -0.061 0.000 2.683 90 F HA 0.320 4.853 4.527 0.011 0.000 0.306 90 F C 0.445 176.220 175.800 -0.043 0.000 1.102 90 F CA -0.628 57.344 58.000 -0.046 0.000 1.244 90 F CB 0.127 39.100 39.000 -0.045 0.000 1.029 90 F HN -0.026 nan 8.300 nan 0.000 0.545 91 M N -1.645 117.988 119.600 0.056 0.000 2.644 91 M HA 0.531 5.018 4.480 0.012 0.000 0.316 91 M C -0.362 175.921 176.300 -0.029 0.000 1.200 91 M CA -0.545 54.767 55.300 0.020 0.000 0.944 91 M CB 1.425 34.036 32.600 0.018 0.000 1.691 91 M HN -0.227 nan 8.290 nan 0.000 0.471 92 D N 1.340 121.726 120.400 -0.023 0.000 2.349 92 D HA 0.032 4.679 4.640 0.012 0.000 0.224 92 D C 0.348 176.616 176.300 -0.054 0.000 1.029 92 D CA 0.647 54.624 54.000 -0.037 0.000 0.879 92 D CB -0.025 40.762 40.800 -0.022 0.000 0.906 92 D HN 0.773 nan 8.370 nan 0.000 0.528 93 T N -0.633 113.886 114.554 -0.059 0.000 2.771 93 T HA 0.322 4.679 4.350 0.012 0.000 0.291 93 T C -1.557 173.069 174.700 -0.123 0.000 0.954 93 T CA -1.434 60.623 62.100 -0.071 0.000 1.045 93 T CB 2.202 71.040 68.868 -0.050 0.000 0.917 93 T HN -0.140 nan 8.240 nan 0.000 0.484 94 P HA 0.096 nan 4.420 nan 0.000 0.236 94 P C -0.453 176.679 177.300 -0.279 0.000 1.177 94 P CA 0.099 63.081 63.100 -0.196 0.000 0.773 94 P CB 0.156 31.773 31.700 -0.138 0.000 0.878 95 N N -0.815 117.754 118.700 -0.219 0.000 2.272 95 N HA 0.266 5.013 4.740 0.012 0.000 0.305 95 N C -0.912 174.480 175.510 -0.197 0.000 1.103 95 N CA -0.717 52.192 53.050 -0.235 0.000 0.791 95 N CB 0.381 38.807 38.487 -0.101 0.000 1.356 95 N HN -0.162 nan 8.380 nan 0.000 0.486 96 Y N 0.181 120.399 120.300 -0.137 0.000 2.805 96 Y HA -0.041 4.515 4.550 0.011 0.000 0.331 96 Y C 1.479 177.356 175.900 -0.038 0.000 1.241 96 Y CA 0.131 58.145 58.100 -0.144 0.000 1.546 96 Y CB 0.316 38.639 38.460 -0.230 0.000 1.248 96 Y HN 0.337 nan 8.280 nan 0.000 0.559 97 V N 3.190 123.193 119.914 0.148 0.000 3.646 97 V HA 0.367 4.495 4.120 0.012 0.000 0.277 97 V C 0.585 176.753 176.094 0.124 0.000 1.274 97 V CA 0.978 63.343 62.300 0.107 0.000 1.164 97 V CB -1.040 30.829 31.823 0.077 0.000 0.926 97 V HN 0.815 nan 8.190 nan 0.000 0.442 98 A N -1.195 121.736 122.820 0.186 0.000 2.593 98 A HA 0.739 5.067 4.320 0.012 0.000 0.290 98 A C -0.263 177.381 177.584 0.101 0.000 1.126 98 A CA -0.425 51.675 52.037 0.105 0.000 0.695 98 A CB 1.407 20.476 19.000 0.114 0.000 1.290 98 A HN 0.149 nan 8.150 nan 0.000 0.414 99 T N 1.151 115.551 114.554 -0.258 0.000 2.875 99 T HA 0.649 5.006 4.350 0.012 0.000 0.284 99 T C 0.036 174.383 174.700 -0.588 0.000 0.995 99 T CA 0.384 62.221 62.100 -0.439 0.000 1.060 99 T CB 1.365 69.770 68.868 -0.772 0.000 0.967 99 T HN 1.371 nan 8.240 nan 0.000 0.476 100 A N 2.879 125.225 122.820 -0.790 0.000 2.331 100 A HA 0.715 5.042 4.320 0.012 0.000 0.320 100 A C -0.552 176.795 177.584 -0.395 0.000 1.138 100 A CA -0.694 50.889 52.037 -0.757 0.000 0.790 100 A CB 1.283 19.507 19.000 -1.293 0.000 1.206 100 A HN 0.739 nan 8.150 nan 0.000 0.470 101 Q N 1.529 121.205 119.800 -0.206 0.000 2.323 101 Q HA 0.627 4.974 4.340 0.012 0.000 0.271 101 Q C -0.665 175.209 176.000 -0.210 0.000 1.048 101 Q CA -0.750 54.972 55.803 -0.135 0.000 0.792 101 Q CB 2.061 30.815 28.738 0.027 0.000 1.280 101 Q HN 1.060 nan 8.270 nan 0.000 0.441 102 A N 2.635 125.316 122.820 -0.233 0.000 2.454 102 A HA 0.318 4.646 4.320 0.012 0.000 0.260 102 A C 0.762 178.242 177.584 -0.174 0.000 1.106 102 A CA -0.063 51.857 52.037 -0.196 0.000 0.780 102 A CB 0.190 19.089 19.000 -0.167 0.000 1.044 102 A HN 0.770 nan 8.150 nan 0.000 0.498 103 V N 1.374 121.203 119.914 -0.143 0.000 3.644 103 V HA 0.351 4.479 4.120 0.012 0.000 0.267 103 V C 0.551 176.583 176.094 -0.102 0.000 1.277 103 V CA 0.463 62.690 62.300 -0.122 0.000 1.096 103 V CB -0.665 31.095 31.823 -0.105 0.000 0.828 103 V HN 0.611 nan 8.190 nan 0.000 0.446 104 V N 0.401 120.256 119.914 -0.098 0.000 3.078 104 V HA 0.623 4.750 4.120 0.012 0.000 0.311 104 V C -2.752 173.294 176.094 -0.079 0.000 1.138 104 V CA -2.352 59.900 62.300 -0.078 0.000 1.007 104 V CB 2.760 34.545 31.823 -0.064 0.000 1.045 104 V HN 0.208 nan 8.190 nan 0.000 0.432 105 P HA 0.256 nan 4.420 nan 0.000 0.263 105 P C -1.202 176.063 177.300 -0.058 0.000 1.195 105 P CA 0.494 63.557 63.100 -0.062 0.000 0.762 105 P CB 0.406 32.076 31.700 -0.050 0.000 0.799 106 S N 2.190 117.852 115.700 -0.063 0.000 2.569 106 S HA 0.522 4.999 4.470 0.012 0.000 0.280 106 S C -1.078 173.488 174.600 -0.056 0.000 1.111 106 S CA -0.709 57.457 58.200 -0.057 0.000 0.887 106 S CB 2.001 65.161 63.200 -0.067 0.000 1.095 106 S HN 0.407 nan 8.310 nan 0.000 0.476 107 Q N 1.321 121.090 119.800 -0.051 0.000 2.347 107 Q HA 0.722 5.069 4.340 0.012 0.000 0.271 107 Q C -1.875 174.082 176.000 -0.073 0.000 1.064 107 Q CA -0.804 54.950 55.803 -0.081 0.000 0.800 107 Q CB 1.126 29.802 28.738 -0.103 0.000 1.304 107 Q HN 0.632 nan 8.270 nan 0.000 0.438 108 L N -0.739 120.425 121.223 -0.099 0.000 2.403 108 L HA 0.706 5.053 4.340 0.012 0.000 0.253 108 L C -1.260 175.475 176.870 -0.224 0.000 1.045 108 L CA -0.838 53.980 54.840 -0.036 0.000 0.845 108 L CB 1.075 43.224 42.059 0.150 0.000 1.447 108 L HN 0.439 nan 8.230 nan 0.000 0.411 109 F N -0.052 119.894 119.950 -0.006 0.000 2.422 109 F HA 0.701 5.235 4.527 0.012 0.000 0.333 109 F C 0.485 175.964 175.800 -0.534 0.000 1.095 109 F CA -0.375 57.407 58.000 -0.363 0.000 1.038 109 F CB 1.763 40.376 39.000 -0.646 0.000 1.156 109 F HN 0.528 nan 8.300 nan 0.000 0.483 110 R N 2.922 123.147 120.500 -0.458 0.000 2.532 110 R HA 0.618 4.966 4.340 0.012 0.000 0.295 110 R C -1.965 173.753 176.300 -0.970 0.000 0.968 110 R CA -0.401 55.274 56.100 -0.709 0.000 0.916 110 R CB 0.918 31.000 30.300 -0.363 0.000 1.124 110 R HN 0.595 nan 8.270 nan 0.000 0.463 111 F N 1.335 120.910 119.950 -0.625 0.000 2.540 111 F HA 0.280 4.814 4.527 0.012 0.000 0.317 111 F C 0.313 175.877 175.800 -0.394 0.000 1.104 111 F CA -0.909 56.758 58.000 -0.556 0.000 0.913 111 F CB 2.325 40.716 39.000 -1.016 0.000 1.170 111 F HN 0.466 nan 8.300 nan 0.000 0.450 112 S N 2.045 117.773 115.700 0.048 0.000 2.528 112 S HA 0.130 4.608 4.470 0.012 0.000 0.277 112 S C 0.867 175.612 174.600 0.242 0.000 1.297 112 S CA -0.585 57.675 58.200 0.099 0.000 1.052 112 S CB 0.487 63.733 63.200 0.077 0.000 0.917 112 S HN 0.658 nan 8.310 nan 0.000 0.492 113 N N 4.128 122.972 118.700 0.241 0.000 2.120 113 N HA -0.080 4.668 4.740 0.012 0.000 0.188 113 N C 2.156 177.782 175.510 0.194 0.000 1.024 113 N CA 2.011 55.211 53.050 0.250 0.000 0.852 113 N CB -0.765 37.786 38.487 0.107 0.000 1.003 113 N HN 0.841 nan 8.380 nan 0.000 0.424 114 K N 0.888 121.368 120.400 0.134 0.000 2.057 114 K HA 0.144 4.471 4.320 0.012 0.000 0.207 114 K C 2.204 178.864 176.600 0.100 0.000 1.049 114 K CA 1.499 57.837 56.287 0.085 0.000 0.931 114 K CB -1.221 31.309 32.500 0.051 0.000 0.714 114 K HN 0.310 nan 8.250 nan 0.000 0.440 115 A N -0.471 122.431 122.820 0.135 0.000 1.902 115 A HA -0.060 4.267 4.320 0.012 0.000 0.217 115 A C 2.308 179.991 177.584 0.165 0.000 1.181 115 A CA 1.833 53.949 52.037 0.131 0.000 0.623 115 A CB -0.645 18.440 19.000 0.142 0.000 0.818 115 A HN 0.701 nan 8.150 nan 0.000 0.443 116 Y N 0.427 120.806 120.300 0.131 0.000 2.133 116 Y HA -0.107 4.450 4.550 0.013 0.000 0.287 116 Y C 2.053 177.992 175.900 0.065 0.000 1.134 116 Y CA 1.735 59.920 58.100 0.142 0.000 1.133 116 Y CB -0.259 38.364 38.460 0.271 0.000 0.987 116 Y HN 0.198 nan 8.280 nan 0.000 0.502 117 L N -0.204 121.100 121.223 0.134 0.000 2.127 117 L HA -0.269 4.079 4.340 0.012 0.000 0.211 117 L C 2.672 179.515 176.870 -0.045 0.000 1.089 117 L CA 1.541 56.387 54.840 0.010 0.000 0.757 117 L CB -0.594 41.461 42.059 -0.007 0.000 0.899 117 L HN 0.205 nan 8.230 nan 0.000 0.434 118 R N -0.206 120.280 120.500 -0.023 0.000 2.083 118 R HA -0.184 4.164 4.340 0.012 0.000 0.237 118 R C 2.396 178.657 176.300 -0.065 0.000 1.137 118 R CA 1.436 57.518 56.100 -0.030 0.000 0.951 118 R CB 0.025 30.322 30.300 -0.005 0.000 0.851 118 R HN 0.408 nan 8.270 nan 0.000 0.434 119 Q N 0.257 119.989 119.800 -0.114 0.000 2.172 119 Q HA -0.136 4.211 4.340 0.012 0.000 0.200 119 Q C 2.111 178.008 176.000 -0.171 0.000 0.964 119 Q CA 0.806 56.525 55.803 -0.142 0.000 0.855 119 Q CB -0.288 28.345 28.738 -0.175 0.000 0.918 119 Q HN 0.324 nan 8.270 nan 0.000 0.444 120 L N 0.471 121.557 121.223 -0.229 0.000 2.217 120 L HA -0.095 4.253 4.340 0.012 0.000 0.211 120 L C 2.201 179.023 176.870 -0.080 0.000 1.107 120 L CA 1.538 56.272 54.840 -0.176 0.000 0.783 120 L CB -0.398 41.562 42.059 -0.164 0.000 0.919 120 L HN -0.032 nan 8.230 nan 0.000 0.442 121 Q N -0.091 119.671 119.800 -0.064 0.000 2.197 121 Q HA -0.246 4.101 4.340 0.012 0.000 0.207 121 Q C 1.753 177.732 176.000 -0.035 0.000 0.984 121 Q CA 2.003 57.785 55.803 -0.036 0.000 0.869 121 Q CB -0.254 28.465 28.738 -0.032 0.000 0.906 121 Q HN 0.648 nan 8.270 nan 0.000 0.426 122 D N -1.275 119.097 120.400 -0.046 0.000 2.367 122 D HA 0.058 4.706 4.640 0.012 0.000 0.207 122 D C -0.559 175.719 176.300 -0.037 0.000 1.034 122 D CA 0.105 54.082 54.000 -0.037 0.000 0.861 122 D CB 0.157 40.934 40.800 -0.038 0.000 0.943 122 D HN 0.159 nan 8.370 nan 0.000 0.515 123 N N -0.753 117.918 118.700 -0.048 0.000 2.479 123 N HA 0.349 5.096 4.740 0.012 0.000 0.261 123 N C 0.923 176.412 175.510 -0.034 0.000 0.979 123 N CA 0.175 53.198 53.050 -0.044 0.000 0.930 123 N CB 1.325 39.774 38.487 -0.064 0.000 1.172 123 N HN -0.060 nan 8.380 nan 0.000 0.499 124 T N 2.476 117.016 114.554 -0.024 0.000 2.735 124 T HA 0.064 4.422 4.350 0.012 0.000 0.256 124 T C -0.518 174.171 174.700 -0.019 0.000 1.042 124 T CA 1.052 63.141 62.100 -0.020 0.000 1.147 124 T CB -1.047 67.812 68.868 -0.015 0.000 0.865 124 T HN 0.311 nan 8.240 nan 0.000 0.421 125 P HA -0.087 nan 4.420 nan 0.000 0.217 125 P C 1.605 178.897 177.300 -0.013 0.000 1.151 125 P CA 0.644 63.737 63.100 -0.012 0.000 0.849 125 P CB -0.095 31.601 31.700 -0.006 0.000 0.787 126 L N -1.096 120.116 121.223 -0.019 0.000 2.023 126 L HA -0.086 4.261 4.340 0.012 0.000 0.205 126 L C 2.096 178.952 176.870 -0.024 0.000 1.073 126 L CA 1.694 56.523 54.840 -0.019 0.000 0.745 126 L CB -0.829 41.205 42.059 -0.042 0.000 0.900 126 L HN -0.057 nan 8.230 nan 0.000 0.435 127 A N -0.738 122.065 122.820 -0.028 0.000 2.216 127 A HA -0.079 4.249 4.320 0.012 0.000 0.214 127 A C 1.953 179.512 177.584 -0.041 0.000 1.160 127 A CA 0.938 52.957 52.037 -0.030 0.000 0.725 127 A CB -0.346 18.643 19.000 -0.017 0.000 0.784 127 A HN 0.518 nan 8.150 nan 0.000 0.472 128 L N -2.219 118.984 121.223 -0.034 0.000 2.425 128 L HA 0.135 4.483 4.340 0.012 0.000 0.215 128 L C 2.828 179.674 176.870 -0.039 0.000 1.065 128 L CA 0.682 55.501 54.840 -0.035 0.000 0.842 128 L CB -0.312 41.732 42.059 -0.025 0.000 1.033 128 L HN 0.318 nan 8.230 nan 0.000 0.474 129 A N 0.403 123.204 122.820 -0.031 0.000 1.898 129 A HA -0.160 4.167 4.320 0.012 0.000 0.216 129 A C 2.132 179.686 177.584 -0.051 0.000 1.181 129 A CA 1.346 53.365 52.037 -0.030 0.000 0.620 129 A CB -0.517 18.482 19.000 -0.002 0.000 0.819 129 A HN 0.224 nan 8.150 nan 0.000 0.442 130 L N -1.049 120.135 121.223 -0.065 0.000 2.012 130 L HA -0.173 4.174 4.340 0.012 0.000 0.210 130 L C 2.419 179.197 176.870 -0.152 0.000 1.073 130 L CA 1.592 56.354 54.840 -0.130 0.000 0.748 130 L CB -0.766 41.183 42.059 -0.183 0.000 0.891 130 L HN 0.407 nan 8.230 nan 0.000 0.431 131 L N -0.916 120.236 121.223 -0.118 0.000 2.056 131 L HA -0.124 4.223 4.340 0.012 0.000 0.207 131 L C 2.531 179.349 176.870 -0.085 0.000 1.078 131 L CA 1.889 56.666 54.840 -0.105 0.000 0.749 131 L CB -0.917 41.097 42.059 -0.074 0.000 0.901 131 L HN 0.231 nan 8.230 nan 0.000 0.433 132 A N -0.338 122.439 122.820 -0.071 0.000 1.883 132 A HA -0.277 4.050 4.320 0.012 0.000 0.217 132 A C 2.580 180.119 177.584 -0.074 0.000 1.186 132 A CA 2.915 54.914 52.037 -0.063 0.000 0.624 132 A CB -1.049 17.918 19.000 -0.055 0.000 0.822 132 A HN 0.410 nan 8.150 nan 0.000 0.444 133 K N -0.408 119.938 120.400 -0.091 0.000 1.991 133 K HA 0.028 4.355 4.320 0.012 0.000 0.212 133 K C 2.085 178.629 176.600 -0.094 0.000 1.049 133 K CA 1.674 57.901 56.287 -0.099 0.000 0.932 133 K CB -1.254 31.181 32.500 -0.108 0.000 0.717 133 K HN 0.465 nan 8.250 nan 0.000 0.441 134 L N 0.387 121.536 121.223 -0.124 0.000 2.275 134 L HA -0.053 4.295 4.340 0.012 0.000 0.215 134 L C 3.055 179.868 176.870 -0.096 0.000 1.119 134 L CA 1.342 56.104 54.840 -0.130 0.000 0.790 134 L CB -0.254 41.689 42.059 -0.193 0.000 0.919 134 L HN 0.563 nan 8.230 nan 0.000 0.443 135 S N -0.875 114.778 115.700 -0.078 0.000 2.442 135 S HA -0.201 4.276 4.470 0.012 0.000 0.236 135 S C 1.964 176.541 174.600 -0.039 0.000 1.007 135 S CA 1.983 60.149 58.200 -0.056 0.000 0.965 135 S CB -0.962 62.210 63.200 -0.046 0.000 0.773 135 S HN 0.567 nan 8.310 nan 0.000 0.504 136 T N 0.474 115.008 114.554 -0.034 0.000 2.857 136 T HA 0.015 4.373 4.350 0.012 0.000 0.266 136 T C 1.994 176.705 174.700 0.019 0.000 1.048 136 T CA 1.344 63.446 62.100 0.002 0.000 1.139 136 T CB -0.248 68.622 68.868 0.004 0.000 0.874 136 T HN 0.450 nan 8.240 nan 0.000 0.455 137 R N 0.656 121.121 120.500 -0.058 0.000 2.193 137 R HA 0.050 4.398 4.340 0.012 0.000 0.229 137 R C 0.269 176.309 176.300 -0.433 0.000 1.110 137 R CA 0.174 56.150 56.100 -0.206 0.000 0.988 137 R CB -0.656 29.547 30.300 -0.162 0.000 0.871 137 R HN 0.561 nan 8.270 nan 0.000 0.458 138 L N 0.962 122.066 121.223 -0.198 0.000 2.505 138 L HA 0.133 4.480 4.340 0.012 0.000 0.279 138 L C 0.457 177.296 176.870 -0.052 0.000 1.211 138 L CA -0.112 54.638 54.840 -0.150 0.000 1.059 138 L CB 0.031 42.049 42.059 -0.069 0.000 1.340 138 L HN 0.167 nan 8.230 nan 0.000 0.447 139 H N 1.915 120.985 119.070 -0.001 0.000 2.343 139 H HA -0.035 4.526 4.556 0.008 0.000 0.303 139 H C 1.741 177.069 175.328 0.001 0.000 1.068 139 H CA 0.740 56.789 56.048 0.001 0.000 1.359 139 H CB 0.137 29.902 29.762 0.005 0.000 1.402 139 H HN 0.758 nan 8.280 nan 0.000 0.515 140 Q N -0.350 119.517 119.800 0.112 0.000 1.675 140 Q HA -0.270 4.078 4.340 0.012 0.000 0.365 140 Q C 0.869 176.905 176.000 0.061 0.000 0.856 140 Q CA 2.832 58.672 55.803 0.061 0.000 0.832 140 Q CB -1.664 27.095 28.738 0.035 0.000 3.604 140 Q HN 0.897 nan 8.270 nan 0.000 0.678 145 I N 1.836 122.418 120.570 0.020 0.000 2.460 145 I HA 0.746 4.923 4.170 0.012 0.000 0.297 145 I C 1.319 177.442 176.117 0.010 0.000 1.139 145 I CA 1.043 62.351 61.300 0.014 0.000 1.340 145 I CB -1.010 36.998 38.000 0.014 0.000 1.444 145 I HN 0.695 nan 8.210 nan 0.000 0.557 146 E N 3.786 123.990 120.200 0.007 0.000 2.004 146 E HA 0.348 4.705 4.350 0.012 0.000 0.194 146 E C 1.373 177.975 176.600 0.003 0.000 0.981 146 E CA 1.542 57.945 56.400 0.005 0.000 0.842 146 E CB -0.902 28.800 29.700 0.003 0.000 0.796 146 E HN 1.712 nan 8.360 nan 0.000 0.477 147 T N -1.030 113.525 114.554 0.001 0.000 2.919 147 T HA 0.659 5.016 4.350 0.012 0.000 0.282 147 T C 0.617 175.317 174.700 -0.001 0.000 1.020 147 T CA -0.266 61.834 62.100 0.000 0.000 0.994 147 T CB 0.809 69.676 68.868 -0.001 0.000 1.180 147 T HN 0.273 nan 8.240 nan 0.000 0.566 148 L N 0.815 122.037 121.223 -0.001 0.000 2.965 148 L HA 0.421 4.768 4.340 0.012 0.000 0.254 148 L C 1.305 178.173 176.870 -0.004 0.000 1.220 148 L CA -0.261 54.578 54.840 -0.002 0.000 1.023 148 L CB -0.451 41.608 42.059 -0.002 0.000 1.355 148 L HN 0.803 nan 8.230 nan 0.000 0.545 149 S N 0.680 116.378 115.700 -0.004 0.000 2.608 149 S HA 0.821 5.298 4.470 0.012 0.000 0.291 149 S C 0.427 175.024 174.600 -0.005 0.000 1.146 149 S CA 0.328 58.525 58.200 -0.004 0.000 1.043 149 S CB 1.282 64.481 63.200 -0.003 0.000 1.037 149 S HN 0.425 nan 8.310 nan 0.000 0.520 150 L N 0.000 121.220 121.223 -0.006 0.000 2.949 150 L HA 0.000 4.347 4.340 0.012 0.000 0.249 150 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 150 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502